USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 276 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Set 1.2: A 26 ASN : amide:sc= -1.97 X(o=-2,f=-1.6) USER MOD Single : A 4 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00369) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.12! USER MOD Single : A 14 GLN :FLIP amide:sc= -0.966 F(o=-1.5,f=-0.97) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -151:sc= -0.271 (180deg=-1.18) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -120:sc= -1.81! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -13.069 8.164 4.027 1.00 2.43 N ATOM 2 CA ALA A 2 -11.860 7.431 4.483 1.00 1.90 C ATOM 3 C ALA A 2 -10.976 7.043 3.302 1.00 1.44 C ATOM 4 O ALA A 2 -11.179 7.513 2.182 1.00 2.03 O ATOM 5 CB ALA A 2 -12.261 6.193 5.271 1.00 2.69 C ATOM 0 HA ALA A 2 -11.286 8.093 5.132 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -11.366 5.665 5.599 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -12.847 6.489 6.141 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -12.858 5.536 4.638 1.00 2.69 H new ATOM 13 N CYS A 3 -9.996 6.182 3.557 1.00 0.88 N ATOM 14 CA CYS A 3 -9.082 5.732 2.513 1.00 0.81 C ATOM 15 C CYS A 3 -9.238 4.235 2.261 1.00 0.58 C ATOM 16 O CYS A 3 -9.518 3.466 3.181 1.00 0.52 O ATOM 17 CB CYS A 3 -7.636 6.054 2.898 1.00 1.15 C ATOM 18 SG CYS A 3 -7.069 5.238 4.426 1.00 1.56 S ATOM 0 H CYS A 3 -9.814 5.782 4.478 1.00 0.88 H new ATOM 0 HA CYS A 3 -9.330 6.262 1.593 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -6.980 5.761 2.078 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -7.535 7.133 3.017 1.00 1.15 H new ATOM 23 N LYS A 4 -9.061 3.828 1.006 1.00 0.55 N ATOM 24 CA LYS A 4 -9.188 2.423 0.631 1.00 0.36 C ATOM 25 C LYS A 4 -7.889 1.895 0.034 1.00 0.31 C ATOM 26 O LYS A 4 -6.869 2.583 0.034 1.00 0.47 O ATOM 27 CB LYS A 4 -10.334 2.242 -0.366 1.00 0.48 C ATOM 28 CG LYS A 4 -11.680 2.702 0.169 1.00 0.75 C ATOM 29 CD LYS A 4 -12.441 1.558 0.818 1.00 1.06 C ATOM 30 CE LYS A 4 -13.357 2.054 1.924 1.00 1.86 C ATOM 31 NZ LYS A 4 -14.423 2.953 1.402 1.00 2.42 N ATOM 0 H LYS A 4 -8.829 4.451 0.233 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.406 1.852 1.533 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -10.105 2.797 -1.276 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.402 1.190 -0.643 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.530 3.500 0.896 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.273 3.120 -0.645 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -13.030 1.037 0.063 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -11.735 0.835 1.226 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -13.815 1.201 2.426 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -12.768 2.585 2.672 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -15.046 3.242 2.183 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.988 3.796 0.976 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -14.980 2.450 0.683 1.00 2.42 H new ATOM 45 N ASP A 5 -7.932 0.663 -0.467 1.00 0.20 N ATOM 46 CA ASP A 5 -6.762 0.039 -1.056 1.00 0.25 C ATOM 47 C ASP A 5 -7.017 -0.375 -2.497 1.00 0.23 C ATOM 48 O ASP A 5 -8.034 -0.993 -2.814 1.00 0.26 O ATOM 49 CB ASP A 5 -6.345 -1.178 -0.233 1.00 0.32 C ATOM 50 CG ASP A 5 -7.421 -2.245 -0.190 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.588 -1.925 -0.502 1.00 1.11 O ATOM 52 OD2 ASP A 5 -7.098 -3.400 0.156 1.00 1.24 O ATOM 0 H ASP A 5 -8.769 0.080 -0.474 1.00 0.20 H new ATOM 0 HA ASP A 5 -5.956 0.773 -1.053 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.433 -1.602 -0.654 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.110 -0.862 0.783 1.00 0.32 H new ATOM 57 N TYR A 6 -6.077 -0.029 -3.361 1.00 0.19 N ATOM 58 CA TYR A 6 -6.172 -0.355 -4.780 1.00 0.20 C ATOM 59 C TYR A 6 -5.991 -1.854 -5.026 1.00 0.19 C ATOM 60 O TYR A 6 -6.289 -2.345 -6.114 1.00 0.23 O ATOM 61 CB TYR A 6 -5.121 0.427 -5.572 1.00 0.20 C ATOM 62 CG TYR A 6 -5.703 1.368 -6.603 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.833 1.021 -7.333 1.00 1.37 C ATOM 64 CD2 TYR A 6 -5.119 2.604 -6.845 1.00 1.24 C ATOM 65 CE1 TYR A 6 -7.364 1.881 -8.276 1.00 1.54 C ATOM 66 CE2 TYR A 6 -5.644 3.469 -7.786 1.00 1.33 C ATOM 67 CZ TYR A 6 -6.766 3.103 -8.499 1.00 0.94 C ATOM 68 OH TYR A 6 -7.292 3.962 -9.437 1.00 1.21 O ATOM 0 H TYR A 6 -5.232 0.482 -3.105 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.169 -0.073 -5.117 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.509 1.001 -4.876 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.458 -0.279 -6.072 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -7.304 0.064 -7.161 1.00 1.37 H new ATOM 0 HD2 TYR A 6 -4.240 2.894 -6.289 1.00 1.24 H new ATOM 0 HE1 TYR A 6 -8.243 1.597 -8.835 1.00 1.54 H new ATOM 0 HE2 TYR A 6 -5.178 4.427 -7.962 1.00 1.33 H new ATOM 0 HH TYR A 6 -6.753 4.780 -9.470 1.00 1.21 H new ATOM 78 N LEU A 7 -5.495 -2.580 -4.024 1.00 0.18 N ATOM 79 CA LEU A 7 -5.281 -4.019 -4.175 1.00 0.19 C ATOM 80 C LEU A 7 -5.600 -4.780 -2.896 1.00 0.20 C ATOM 81 O LEU A 7 -5.838 -4.186 -1.844 1.00 0.20 O ATOM 82 CB LEU A 7 -3.836 -4.312 -4.578 1.00 0.18 C ATOM 83 CG LEU A 7 -3.511 -4.087 -6.054 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.113 -3.509 -6.206 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.641 -5.393 -6.825 1.00 0.21 C ATOM 0 H LEU A 7 -5.237 -2.203 -3.112 1.00 0.18 H new ATOM 0 HA LEU A 7 -5.960 -4.356 -4.958 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.175 -3.687 -3.978 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.609 -5.348 -4.327 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.223 -3.371 -6.466 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -1.896 -3.354 -7.263 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.054 -2.556 -5.680 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.385 -4.202 -5.784 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.407 -5.220 -7.875 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -2.948 -6.128 -6.415 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.661 -5.767 -6.737 1.00 0.21 H new ATOM 97 N PRO A 8 -5.602 -6.121 -2.980 1.00 0.21 N ATOM 98 CA PRO A 8 -5.883 -7.003 -1.850 1.00 0.23 C ATOM 99 C PRO A 8 -4.891 -6.866 -0.725 1.00 0.21 C ATOM 100 O PRO A 8 -3.831 -6.254 -0.858 1.00 0.18 O ATOM 101 CB PRO A 8 -5.797 -8.408 -2.430 1.00 0.26 C ATOM 102 CG PRO A 8 -6.023 -8.205 -3.868 1.00 0.25 C ATOM 103 CD PRO A 8 -5.332 -6.910 -4.191 1.00 0.22 C ATOM 0 HA PRO A 8 -6.852 -6.759 -1.415 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -4.825 -8.862 -2.237 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -6.548 -9.067 -1.996 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -5.612 -9.028 -4.452 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -7.087 -8.152 -4.097 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.264 -7.047 -4.361 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.740 -6.440 -5.086 1.00 0.22 H new ATOM 111 N LYS A 9 -5.265 -7.460 0.380 1.00 0.23 N ATOM 112 CA LYS A 9 -4.442 -7.451 1.583 1.00 0.23 C ATOM 113 C LYS A 9 -3.078 -8.088 1.321 1.00 0.22 C ATOM 114 O LYS A 9 -2.119 -7.847 2.054 1.00 0.22 O ATOM 115 CB LYS A 9 -5.153 -8.196 2.714 1.00 0.26 C ATOM 116 CG LYS A 9 -6.603 -7.777 2.901 1.00 0.30 C ATOM 117 CD LYS A 9 -6.787 -6.939 4.156 1.00 1.00 C ATOM 118 CE LYS A 9 -8.113 -6.196 4.141 1.00 1.48 C ATOM 119 NZ LYS A 9 -8.760 -6.185 5.482 1.00 2.12 N ATOM 0 H LYS A 9 -6.145 -7.965 0.480 1.00 0.23 H new ATOM 0 HA LYS A 9 -4.286 -6.413 1.877 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.116 -9.267 2.512 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.612 -8.028 3.645 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.933 -7.208 2.032 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -7.234 -8.664 2.960 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -6.739 -7.582 5.035 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -5.969 -6.224 4.240 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.951 -5.171 3.808 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -8.783 -6.663 3.419 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -9.661 -5.669 5.428 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -8.939 -7.162 5.789 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.133 -5.716 6.166 1.00 2.12 H new ATOM 133 N SER A 10 -3.002 -8.910 0.277 1.00 0.22 N ATOM 134 CA SER A 10 -1.760 -9.593 -0.075 1.00 0.23 C ATOM 135 C SER A 10 -0.858 -8.722 -0.950 1.00 0.22 C ATOM 136 O SER A 10 0.362 -8.727 -0.790 1.00 0.24 O ATOM 137 CB SER A 10 -2.067 -10.907 -0.795 1.00 0.27 C ATOM 138 OG SER A 10 -1.173 -11.930 -0.393 1.00 1.24 O ATOM 0 H SER A 10 -3.787 -9.119 -0.340 1.00 0.22 H new ATOM 0 HA SER A 10 -1.226 -9.799 0.853 1.00 0.23 H new ATOM 0 HB2 SER A 10 -3.092 -11.211 -0.582 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.995 -10.760 -1.873 1.00 0.27 H new ATOM 0 HG SER A 10 -1.391 -12.760 -0.866 1.00 1.24 H new ATOM 144 N GLU A 11 -1.458 -7.981 -1.878 1.00 0.23 N ATOM 145 CA GLU A 11 -0.697 -7.120 -2.773 1.00 0.26 C ATOM 146 C GLU A 11 -0.105 -5.951 -2.015 1.00 0.26 C ATOM 147 O GLU A 11 1.018 -5.519 -2.275 1.00 0.30 O ATOM 148 CB GLU A 11 -1.618 -6.589 -3.865 1.00 0.31 C ATOM 149 CG GLU A 11 -1.329 -7.141 -5.247 1.00 0.38 C ATOM 150 CD GLU A 11 -0.528 -6.180 -6.105 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.162 -5.309 -5.534 1.00 1.31 O ATOM 152 OE2 GLU A 11 -0.592 -6.298 -7.346 1.00 1.16 O ATOM 0 H GLU A 11 -2.467 -7.961 -2.028 1.00 0.23 H new ATOM 0 HA GLU A 11 0.113 -7.703 -3.212 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.649 -6.824 -3.601 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.537 -5.502 -3.896 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.782 -8.079 -5.152 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.270 -7.370 -5.747 1.00 0.38 H new ATOM 159 N CYS A 12 -0.879 -5.446 -1.076 1.00 0.26 N ATOM 160 CA CYS A 12 -0.460 -4.324 -0.264 1.00 0.30 C ATOM 161 C CYS A 12 0.047 -4.816 1.078 1.00 0.24 C ATOM 162 O CYS A 12 -0.729 -5.239 1.935 1.00 0.28 O ATOM 163 CB CYS A 12 -1.626 -3.365 -0.081 1.00 0.46 C ATOM 164 SG CYS A 12 -1.751 -2.107 -1.371 1.00 0.80 S ATOM 0 H CYS A 12 -1.810 -5.800 -0.856 1.00 0.26 H new ATOM 0 HA CYS A 12 0.352 -3.796 -0.764 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.553 -3.937 -0.055 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.529 -2.871 0.886 1.00 0.46 H new ATOM 169 N THR A 13 1.358 -4.774 1.246 1.00 0.22 N ATOM 170 CA THR A 13 1.980 -5.232 2.475 1.00 0.20 C ATOM 171 C THR A 13 2.698 -4.086 3.167 1.00 0.22 C ATOM 172 O THR A 13 3.290 -3.232 2.508 1.00 0.23 O ATOM 173 CB THR A 13 2.956 -6.372 2.160 1.00 0.19 C ATOM 174 OG1 THR A 13 3.755 -6.052 1.037 1.00 0.19 O ATOM 175 CG2 THR A 13 2.258 -7.683 1.855 1.00 0.21 C ATOM 0 H THR A 13 2.012 -4.427 0.545 1.00 0.22 H new ATOM 0 HA THR A 13 1.209 -5.602 3.151 1.00 0.20 H new ATOM 0 HB THR A 13 3.562 -6.491 3.058 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.372 -6.791 0.853 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.002 -8.450 1.640 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.662 -7.987 2.716 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.608 -7.556 0.990 1.00 0.21 H new ATOM 183 N GLN A 14 2.653 -4.068 4.498 1.00 0.29 N ATOM 184 CA GLN A 14 3.320 -3.018 5.264 1.00 0.33 C ATOM 185 C GLN A 14 4.742 -2.834 4.751 1.00 0.28 C ATOM 186 O GLN A 14 5.297 -1.735 4.786 1.00 0.31 O ATOM 187 CB GLN A 14 3.321 -3.363 6.753 1.00 0.42 C ATOM 188 CG GLN A 14 1.961 -3.194 7.412 1.00 0.72 C ATOM 189 CD GLN A 14 1.010 -4.334 7.093 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.188 -4.155 6.062 1.00 1.81 O flip ATOM 191 NE2 GLN A 14 1.014 -5.365 7.766 1.00 0.77 N flip ATOM 0 H GLN A 14 2.166 -4.763 5.064 1.00 0.29 H new ATOM 0 HA GLN A 14 2.777 -2.082 5.136 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.652 -4.394 6.880 1.00 0.42 H new ATOM 0 HB3 GLN A 14 4.046 -2.730 7.265 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.091 -3.126 8.492 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.517 -2.254 7.085 1.00 0.72 H new ATOM 0 HE21 GLN A 14 1.661 -5.461 8.548 1.00 0.77 H new ATOM 0 HE22 GLN A 14 0.370 -6.123 7.541 1.00 0.77 H new ATOM 200 N PHE A 15 5.304 -3.922 4.237 1.00 0.25 N ATOM 201 CA PHE A 15 6.637 -3.909 3.665 1.00 0.26 C ATOM 202 C PHE A 15 6.709 -2.942 2.488 1.00 0.22 C ATOM 203 O PHE A 15 7.701 -2.238 2.306 1.00 0.24 O ATOM 204 CB PHE A 15 7.010 -5.322 3.212 1.00 0.29 C ATOM 205 CG PHE A 15 7.932 -6.031 4.159 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.287 -5.746 4.157 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.450 -6.977 5.048 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.146 -6.391 5.023 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.305 -7.627 5.919 1.00 1.17 C ATOM 210 CZ PHE A 15 9.655 -7.333 5.906 1.00 0.52 C ATOM 0 H PHE A 15 4.847 -4.833 4.207 1.00 0.25 H new ATOM 0 HA PHE A 15 7.344 -3.573 4.423 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.099 -5.910 3.096 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.482 -5.268 2.231 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.676 -5.010 3.469 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.395 -7.210 5.061 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.201 -6.160 5.010 1.00 1.29 H new ATOM 0 HE2 PHE A 15 7.918 -8.363 6.608 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.325 -7.839 6.585 1.00 0.52 H new ATOM 220 N ARG A 16 5.645 -2.917 1.694 1.00 0.19 N ATOM 221 CA ARG A 16 5.572 -2.042 0.531 1.00 0.20 C ATOM 222 C ARG A 16 5.789 -0.586 0.918 1.00 0.17 C ATOM 223 O ARG A 16 6.569 0.115 0.283 1.00 0.19 O ATOM 224 CB ARG A 16 4.222 -2.214 -0.169 1.00 0.32 C ATOM 225 CG ARG A 16 3.956 -3.636 -0.611 1.00 0.24 C ATOM 226 CD ARG A 16 4.870 -4.049 -1.753 1.00 0.40 C ATOM 227 NE ARG A 16 6.141 -4.585 -1.269 1.00 0.78 N ATOM 228 CZ ARG A 16 6.976 -5.304 -2.015 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.680 -5.576 -3.280 1.00 1.49 N ATOM 230 NH2 ARG A 16 8.110 -5.753 -1.495 1.00 1.39 N ATOM 0 H ARG A 16 4.817 -3.496 1.836 1.00 0.19 H new ATOM 0 HA ARG A 16 6.369 -2.324 -0.157 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.427 -1.896 0.506 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.185 -1.557 -1.038 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.099 -4.312 0.232 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.916 -3.732 -0.924 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.369 -4.799 -2.365 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.060 -3.189 -2.395 1.00 0.40 H new ATOM 0 HE ARG A 16 6.404 -4.397 -0.302 1.00 0.78 H new ATOM 0 HH11 ARG A 16 5.809 -5.233 -3.685 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.324 -6.128 -3.847 1.00 1.49 H new ATOM 0 HH21 ARG A 16 8.342 -5.547 -0.523 1.00 1.39 H new ATOM 0 HH22 ARG A 16 8.750 -6.304 -2.067 1.00 1.39 H new ATOM 244 N CYS A 17 5.106 -0.131 1.960 1.00 0.24 N ATOM 245 CA CYS A 17 5.254 1.250 2.405 1.00 0.33 C ATOM 246 C CYS A 17 6.627 1.485 3.020 1.00 0.34 C ATOM 247 O CYS A 17 7.106 2.615 3.086 1.00 0.45 O ATOM 248 CB CYS A 17 4.168 1.617 3.408 1.00 0.48 C ATOM 249 SG CYS A 17 2.598 2.124 2.642 1.00 0.58 S ATOM 0 H CYS A 17 4.451 -0.689 2.508 1.00 0.24 H new ATOM 0 HA CYS A 17 5.153 1.889 1.528 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.984 0.762 4.059 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.530 2.427 4.041 1.00 0.48 H new ATOM 254 N ARG A 18 7.254 0.415 3.475 1.00 0.30 N ATOM 255 CA ARG A 18 8.574 0.512 4.085 1.00 0.40 C ATOM 256 C ARG A 18 9.621 0.937 3.086 1.00 0.41 C ATOM 257 O ARG A 18 10.455 1.803 3.348 1.00 0.51 O ATOM 258 CB ARG A 18 9.014 -0.852 4.620 1.00 0.45 C ATOM 259 CG ARG A 18 9.478 -0.821 6.067 1.00 0.60 C ATOM 260 CD ARG A 18 10.550 -1.866 6.331 1.00 1.08 C ATOM 261 NE ARG A 18 11.116 -1.744 7.672 1.00 1.48 N ATOM 262 CZ ARG A 18 11.964 -2.624 8.201 1.00 2.14 C ATOM 263 NH1 ARG A 18 12.346 -3.688 7.506 1.00 2.62 N ATOM 264 NH2 ARG A 18 12.432 -2.438 9.428 1.00 2.87 N ATOM 0 H ARG A 18 6.874 -0.531 3.435 1.00 0.30 H new ATOM 0 HA ARG A 18 8.491 1.250 4.883 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.184 -1.553 4.529 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.823 -1.233 3.997 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.867 0.169 6.304 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.628 -0.996 6.727 1.00 0.60 H new ATOM 0 HD2 ARG A 18 10.124 -2.862 6.207 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.345 -1.765 5.592 1.00 1.08 H new ATOM 0 HE ARG A 18 10.846 -0.938 8.236 1.00 1.48 H new ATOM 0 HH11 ARG A 18 11.990 -3.835 6.562 1.00 2.62 H new ATOM 0 HH12 ARG A 18 12.996 -4.359 7.916 1.00 2.62 H new ATOM 0 HH21 ARG A 18 12.142 -1.621 9.966 1.00 2.87 H new ATOM 0 HH22 ARG A 18 13.082 -3.112 9.834 1.00 2.87 H new ATOM 278 N THR A 19 9.613 0.239 1.977 1.00 0.36 N ATOM 279 CA THR A 19 10.599 0.428 0.944 1.00 0.41 C ATOM 280 C THR A 19 10.016 0.924 -0.384 1.00 0.38 C ATOM 281 O THR A 19 10.687 1.634 -1.134 1.00 0.59 O ATOM 282 CB THR A 19 11.302 -0.910 0.804 1.00 0.48 C ATOM 283 OG1 THR A 19 12.185 -0.931 -0.303 1.00 0.56 O ATOM 284 CG2 THR A 19 10.331 -2.060 0.671 1.00 0.46 C ATOM 0 H THR A 19 8.920 -0.479 1.766 1.00 0.36 H new ATOM 0 HA THR A 19 11.292 1.222 1.222 1.00 0.41 H new ATOM 0 HB THR A 19 11.873 -1.035 1.724 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.619 -1.808 -0.359 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.884 -2.994 0.574 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.696 -2.105 1.556 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.711 -1.912 -0.213 1.00 0.46 H new ATOM 292 N SER A 20 8.778 0.538 -0.681 1.00 0.33 N ATOM 293 CA SER A 20 8.129 0.938 -1.933 1.00 0.32 C ATOM 294 C SER A 20 7.206 2.142 -1.738 1.00 0.28 C ATOM 295 O SER A 20 6.228 2.074 -0.996 1.00 0.42 O ATOM 296 CB SER A 20 7.336 -0.235 -2.512 1.00 0.35 C ATOM 297 OG SER A 20 8.100 -0.942 -3.475 1.00 0.73 O ATOM 0 H SER A 20 8.203 -0.049 -0.076 1.00 0.33 H new ATOM 0 HA SER A 20 8.914 1.230 -2.630 1.00 0.32 H new ATOM 0 HB2 SER A 20 7.042 -0.911 -1.709 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.418 0.133 -2.970 1.00 0.35 H new ATOM 0 HG SER A 20 7.571 -1.688 -3.829 1.00 0.73 H new ATOM 303 N MET A 21 7.523 3.242 -2.416 1.00 0.27 N ATOM 304 CA MET A 21 6.726 4.464 -2.324 1.00 0.25 C ATOM 305 C MET A 21 5.466 4.381 -3.189 1.00 0.25 C ATOM 306 O MET A 21 4.419 4.922 -2.833 1.00 0.38 O ATOM 307 CB MET A 21 7.565 5.672 -2.754 1.00 0.35 C ATOM 308 CG MET A 21 8.162 6.448 -1.593 1.00 0.42 C ATOM 309 SD MET A 21 9.773 7.156 -1.986 1.00 0.95 S ATOM 310 CE MET A 21 10.729 5.673 -2.294 1.00 1.66 C ATOM 0 H MET A 21 8.329 3.313 -3.037 1.00 0.27 H new ATOM 0 HA MET A 21 6.418 4.580 -1.285 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.371 5.330 -3.403 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.942 6.343 -3.346 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.479 7.247 -1.306 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.260 5.787 -0.732 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.774 5.856 -2.045 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.346 4.859 -1.679 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.649 5.401 -3.346 1.00 1.66 H new ATOM 320 N LYS A 22 5.585 3.720 -4.334 1.00 0.28 N ATOM 321 CA LYS A 22 4.470 3.580 -5.269 1.00 0.35 C ATOM 322 C LYS A 22 3.262 2.887 -4.633 1.00 0.32 C ATOM 323 O LYS A 22 2.129 3.348 -4.768 1.00 0.47 O ATOM 324 CB LYS A 22 4.930 2.795 -6.502 1.00 0.45 C ATOM 325 CG LYS A 22 3.834 2.559 -7.530 1.00 0.58 C ATOM 326 CD LYS A 22 3.950 3.520 -8.702 1.00 1.33 C ATOM 327 CE LYS A 22 3.579 2.846 -10.013 1.00 1.62 C ATOM 328 NZ LYS A 22 2.114 2.904 -10.274 1.00 2.35 N ATOM 0 H LYS A 22 6.447 3.269 -4.641 1.00 0.28 H new ATOM 0 HA LYS A 22 4.154 4.582 -5.558 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.750 3.333 -6.977 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.325 1.832 -6.180 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.890 1.533 -7.893 1.00 0.58 H new ATOM 0 HG3 LYS A 22 2.859 2.677 -7.057 1.00 0.58 H new ATOM 0 HD2 LYS A 22 3.299 4.378 -8.536 1.00 1.33 H new ATOM 0 HD3 LYS A 22 4.970 3.900 -8.763 1.00 1.33 H new ATOM 0 HE2 LYS A 22 4.113 3.328 -10.832 1.00 1.62 H new ATOM 0 HE3 LYS A 22 3.902 1.805 -9.990 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 1.888 2.333 -11.113 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 1.600 2.529 -9.452 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 1.830 3.891 -10.440 1.00 2.35 H new ATOM 342 N TYR A 23 3.509 1.769 -3.965 1.00 0.24 N ATOM 343 CA TYR A 23 2.442 0.992 -3.332 1.00 0.23 C ATOM 344 C TYR A 23 1.715 1.774 -2.244 1.00 0.25 C ATOM 345 O TYR A 23 0.578 1.456 -1.893 1.00 0.33 O ATOM 346 CB TYR A 23 3.021 -0.274 -2.713 1.00 0.25 C ATOM 347 CG TYR A 23 3.314 -1.364 -3.709 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.016 -1.096 -4.874 1.00 1.16 C ATOM 349 CD2 TYR A 23 2.891 -2.663 -3.479 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.291 -2.098 -5.785 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.160 -3.671 -4.381 1.00 1.26 C ATOM 352 CZ TYR A 23 3.861 -3.384 -5.534 1.00 0.36 C ATOM 353 OH TYR A 23 4.132 -4.386 -6.437 1.00 0.44 O ATOM 0 H TYR A 23 4.442 1.375 -3.845 1.00 0.24 H new ATOM 0 HA TYR A 23 1.723 0.750 -4.114 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.941 -0.021 -2.186 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.322 -0.655 -1.968 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.353 -0.089 -5.073 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.341 -2.890 -2.578 1.00 1.26 H new ATOM 0 HE1 TYR A 23 4.839 -1.875 -6.688 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.824 -4.679 -4.186 1.00 1.26 H new ATOM 0 HH TYR A 23 3.761 -5.231 -6.109 1.00 0.44 H new ATOM 363 N ARG A 24 2.388 2.763 -1.683 1.00 0.25 N ATOM 364 CA ARG A 24 1.814 3.554 -0.593 1.00 0.29 C ATOM 365 C ARG A 24 0.784 4.569 -1.076 1.00 0.31 C ATOM 366 O ARG A 24 -0.372 4.543 -0.656 1.00 0.32 O ATOM 367 CB ARG A 24 2.918 4.296 0.169 1.00 0.35 C ATOM 368 CG ARG A 24 4.288 3.650 0.069 1.00 0.36 C ATOM 369 CD ARG A 24 5.269 4.270 1.049 1.00 0.31 C ATOM 370 NE ARG A 24 6.610 3.706 0.909 1.00 0.36 N ATOM 371 CZ ARG A 24 7.731 4.380 1.168 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.680 5.639 1.588 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.907 3.790 1.014 1.00 0.47 N ATOM 0 H ARG A 24 3.330 3.042 -1.958 1.00 0.25 H new ATOM 0 HA ARG A 24 1.307 2.846 0.062 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.982 5.316 -0.209 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.636 4.363 1.220 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.203 2.581 0.265 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.669 3.758 -0.946 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.310 5.347 0.889 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.913 4.112 2.067 1.00 0.31 H new ATOM 0 HE ARG A 24 6.693 2.739 0.594 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.778 6.098 1.715 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.543 6.147 1.784 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.954 2.821 0.698 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.765 4.304 1.212 1.00 0.47 H new ATOM 387 N LEU A 25 1.219 5.484 -1.922 1.00 0.32 N ATOM 388 CA LEU A 25 0.347 6.538 -2.423 1.00 0.37 C ATOM 389 C LEU A 25 -0.303 6.179 -3.754 1.00 0.36 C ATOM 390 O LEU A 25 -1.468 6.499 -3.992 1.00 0.39 O ATOM 391 CB LEU A 25 1.155 7.824 -2.578 1.00 0.42 C ATOM 392 CG LEU A 25 2.092 8.161 -1.403 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.494 7.720 -0.068 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.463 7.528 -1.608 1.00 0.42 C ATOM 0 H LEU A 25 2.174 5.521 -2.280 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.457 6.672 -1.700 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.752 7.751 -3.487 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.462 8.654 -2.718 1.00 0.42 H new ATOM 0 HG LEU A 25 2.210 9.244 -1.375 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.181 7.973 0.740 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.544 8.230 0.091 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.330 6.642 -0.081 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.109 7.779 -0.767 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.358 6.445 -1.674 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.904 7.907 -2.530 1.00 0.42 H new ATOM 406 N ASN A 26 0.464 5.551 -4.629 1.00 0.34 N ATOM 407 CA ASN A 26 -0.025 5.191 -5.952 1.00 0.36 C ATOM 408 C ASN A 26 -1.038 4.046 -5.907 1.00 0.32 C ATOM 409 O ASN A 26 -2.018 4.056 -6.652 1.00 0.38 O ATOM 410 CB ASN A 26 1.155 4.825 -6.844 1.00 0.37 C ATOM 411 CG ASN A 26 0.941 5.236 -8.287 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.028 4.749 -8.955 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.784 6.138 -8.778 1.00 1.28 N ATOM 0 H ASN A 26 1.430 5.279 -4.448 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.547 6.055 -6.363 1.00 0.36 H new ATOM 0 HB2 ASN A 26 2.057 5.304 -6.463 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.322 3.749 -6.797 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.689 6.453 -9.743 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.527 6.516 -8.189 1.00 1.28 H new ATOM 420 N LEU A 27 -0.815 3.067 -5.035 1.00 0.27 N ATOM 421 CA LEU A 27 -1.738 1.940 -4.921 1.00 0.27 C ATOM 422 C LEU A 27 -2.716 2.163 -3.763 1.00 0.25 C ATOM 423 O LEU A 27 -3.556 3.060 -3.830 1.00 0.28 O ATOM 424 CB LEU A 27 -0.973 0.623 -4.756 1.00 0.29 C ATOM 425 CG LEU A 27 -0.497 -0.017 -6.060 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.568 0.840 -6.721 1.00 0.91 C ATOM 427 CD2 LEU A 27 0.029 -1.420 -5.802 1.00 1.05 C ATOM 0 H LEU A 27 -0.014 3.029 -4.404 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.316 1.873 -5.843 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.107 0.801 -4.119 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.612 -0.088 -4.233 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.347 -0.087 -6.739 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.893 0.366 -7.647 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.157 1.825 -6.942 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.420 0.945 -6.049 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.364 -1.861 -6.741 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.865 -1.372 -5.105 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.765 -2.033 -5.375 1.00 1.05 H new ATOM 439 N CYS A 28 -2.616 1.360 -2.702 1.00 0.25 N ATOM 440 CA CYS A 28 -3.505 1.510 -1.563 1.00 0.23 C ATOM 441 C CYS A 28 -2.922 2.484 -0.556 1.00 0.22 C ATOM 442 O CYS A 28 -1.707 2.565 -0.385 1.00 0.22 O ATOM 443 CB CYS A 28 -3.678 0.165 -0.894 1.00 0.25 C ATOM 444 SG CYS A 28 -2.113 -0.471 -0.256 1.00 0.50 S ATOM 0 H CYS A 28 -1.933 0.608 -2.613 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.464 1.892 -1.913 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.394 0.254 -0.077 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.095 -0.545 -1.608 1.00 0.25 H new ATOM 449 N LYS A 29 -3.795 3.196 0.125 1.00 0.24 N ATOM 450 CA LYS A 29 -3.380 4.143 1.139 1.00 0.27 C ATOM 451 C LYS A 29 -3.115 3.449 2.470 1.00 0.27 C ATOM 452 O LYS A 29 -2.035 3.552 3.039 1.00 0.30 O ATOM 453 CB LYS A 29 -4.438 5.232 1.305 1.00 0.33 C ATOM 454 CG LYS A 29 -4.692 6.018 0.028 1.00 0.31 C ATOM 455 CD LYS A 29 -4.347 7.490 0.197 1.00 0.81 C ATOM 456 CE LYS A 29 -3.731 8.065 -1.069 1.00 0.97 C ATOM 457 NZ LYS A 29 -3.206 9.442 -0.856 1.00 1.30 N ATOM 0 H LYS A 29 -4.805 3.136 -0.007 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.447 4.602 0.813 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.371 4.776 1.635 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.123 5.919 2.091 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.099 5.596 -0.783 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.739 5.920 -0.258 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.247 8.049 0.452 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.652 7.609 1.028 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.922 7.416 -1.406 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -4.479 8.080 -1.862 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -2.795 9.798 -1.743 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -3.982 10.067 -0.559 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -2.474 9.424 -0.117 1.00 1.30 H new ATOM 471 N LYS A 30 -4.139 2.778 2.978 1.00 0.27 N ATOM 472 CA LYS A 30 -4.054 2.105 4.268 1.00 0.31 C ATOM 473 C LYS A 30 -3.416 0.718 4.210 1.00 0.29 C ATOM 474 O LYS A 30 -2.483 0.434 4.957 1.00 0.31 O ATOM 475 CB LYS A 30 -5.447 1.989 4.881 1.00 0.36 C ATOM 476 CG LYS A 30 -5.472 1.177 6.163 1.00 0.46 C ATOM 477 CD LYS A 30 -5.004 2.001 7.347 1.00 0.57 C ATOM 478 CE LYS A 30 -5.730 1.608 8.624 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.802 2.737 9.592 1.00 1.66 N ATOM 0 H LYS A 30 -5.043 2.685 2.515 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.400 2.722 4.884 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.831 2.988 5.084 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.119 1.531 4.155 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.483 0.815 6.347 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.834 0.300 6.053 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -3.931 1.868 7.482 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.171 3.059 7.144 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.739 1.274 8.380 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -5.218 0.765 9.088 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.304 2.428 10.449 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.840 3.039 9.845 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -6.313 3.533 9.159 1.00 1.66 H new ATOM 493 N THR A 31 -3.961 -0.164 3.381 1.00 0.28 N ATOM 494 CA THR A 31 -3.464 -1.537 3.312 1.00 0.32 C ATOM 495 C THR A 31 -1.947 -1.608 3.182 1.00 0.30 C ATOM 496 O THR A 31 -1.323 -2.559 3.655 1.00 0.37 O ATOM 497 CB THR A 31 -4.120 -2.296 2.167 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.531 -2.263 2.286 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.697 -3.742 2.122 1.00 0.54 C ATOM 0 H THR A 31 -4.738 0.041 2.753 1.00 0.28 H new ATOM 0 HA THR A 31 -3.732 -2.008 4.257 1.00 0.32 H new ATOM 0 HB THR A 31 -3.797 -1.800 1.252 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.875 -3.178 2.359 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.192 -4.240 1.288 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.617 -3.801 1.990 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.976 -4.232 3.055 1.00 0.54 H new ATOM 507 N CYS A 32 -1.357 -0.611 2.550 1.00 0.24 N ATOM 508 CA CYS A 32 0.100 -0.591 2.379 1.00 0.26 C ATOM 509 C CYS A 32 0.785 -0.227 3.692 1.00 0.24 C ATOM 510 O CYS A 32 1.988 -0.429 3.858 1.00 0.26 O ATOM 511 CB CYS A 32 0.520 0.385 1.271 1.00 0.31 C ATOM 512 SG CYS A 32 2.310 0.726 1.200 1.00 0.89 S ATOM 0 H CYS A 32 -1.847 0.188 2.149 1.00 0.24 H new ATOM 0 HA CYS A 32 0.414 -1.592 2.082 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.202 -0.018 0.310 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.011 1.326 1.413 1.00 0.31 H new ATOM 517 N GLY A 33 0.003 0.298 4.624 1.00 0.24 N ATOM 518 CA GLY A 33 0.535 0.675 5.921 1.00 0.29 C ATOM 519 C GLY A 33 1.062 2.100 5.965 1.00 0.35 C ATOM 520 O GLY A 33 2.161 2.342 6.464 1.00 0.46 O ATOM 0 H GLY A 33 -0.995 0.471 4.506 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.246 0.561 6.673 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.339 -0.011 6.189 1.00 0.29 H new ATOM 524 N THR A 34 0.278 3.049 5.458 1.00 0.34 N ATOM 525 CA THR A 34 0.686 4.454 5.466 1.00 0.44 C ATOM 526 C THR A 34 -0.475 5.372 5.844 1.00 0.52 C ATOM 527 O THR A 34 -0.278 6.388 6.510 1.00 0.68 O ATOM 528 CB THR A 34 1.261 4.871 4.109 1.00 0.51 C ATOM 529 OG1 THR A 34 1.479 6.269 4.068 1.00 1.06 O ATOM 530 CG2 THR A 34 0.381 4.514 2.935 1.00 0.54 C ATOM 0 H THR A 34 -0.636 2.874 5.040 1.00 0.34 H new ATOM 0 HA THR A 34 1.465 4.556 6.222 1.00 0.44 H new ATOM 0 HB THR A 34 2.194 4.315 4.017 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.848 6.517 3.195 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.857 4.842 2.011 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.235 3.434 2.905 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.585 5.008 3.041 1.00 0.54 H new ATOM 538 N CYS A 35 -1.685 5.014 5.421 1.00 0.49 N ATOM 539 CA CYS A 35 -2.863 5.822 5.728 1.00 0.62 C ATOM 540 C CYS A 35 -3.169 5.790 7.222 1.00 0.95 C ATOM 541 O CYS A 35 -3.569 4.717 7.720 1.00 1.71 O ATOM 542 CB CYS A 35 -4.078 5.328 4.939 1.00 1.04 C ATOM 543 SG CYS A 35 -5.539 6.411 5.064 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.005 6.838 7.881 1.00 1.64 O ATOM 0 H CYS A 35 -1.875 4.177 4.869 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.647 6.850 5.437 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.801 5.230 3.889 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.346 4.332 5.292 1.00 1.04 H new TER 549 CYS A 35